2-bromo-5-chloro-4-methyl-N-pent-4-ynylaniline

C12H13BrClN — CID 104723520

IUPAC2-bromo-5-chloro-4-methyl-N-pent-4-ynylaniline
SMILESC#CCCCNc1cc(Cl)c(C)cc1Br
InChIInChI=1S/C12H13BrClN/c1-3-4-5-6-15-12-8-11(14)9(2)7-10(12)13/h1,7-8,15H,4-6H2,2H3
InChIKeyZPUBXYNAXNLXOU-UHFFFAOYSA-N
MW286.60 g/mol
LogP4.24
Rot. Bonds4

About 2-bromo-5-chloro-4-methyl-N-pent-4-ynylaniline

2-bromo-5-chloro-4-methyl-N-pent-4-ynylaniline (PubChem CID 104723520) has the molecular formula C12H13BrClN and a molecular weight of 286.60 g/mol. Its IUPAC name is 2-bromo-5-chloro-4-methyl-N-pent-4-ynylaniline.

Molecular Properties

Compound Name2-bromo-5-chloro-4-methyl-N-pent-4-ynylaniline
PubChem CID104723520
Molecular FormulaC12H13BrClN
Molecular Weight286.60 g/mol
Exact Mass284.99
IUPAC Name2-bromo-5-chloro-4-methyl-N-pent-4-ynylaniline
SMILESC#CCCCNc1cc(Cl)c(C)cc1Br
InChIInChI=1S/C12H13BrClN/c1-3-4-5-6-15-12-8-11(14)9(2)7-10(12)13/h1,7-8,15H,4-6H2,2H3
InChIKeyZPUBXYNAXNLXOU-UHFFFAOYSA-N
XLogP4.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.60
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-chloro-4-methyl-N-(3-methylbutyl)aniline
CID 104722862
2-bromo-5-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]aniline
CID 113445488
3-bromo-4-methyl-N-pent-4-ynylaniline
CID 115871986
2-bromo-5-chloro-4-methyl-N-(2-propoxyethyl)aniline
CID 106452481
3-bromo-2-chloro-N-pent-4-ynylaniline
CID 130638111
2-bromo-5-chloro-N-(2-cyclopentylethyl)-4-methylaniline
CID 114191103
2-bromo-5-chloro-N-[(2-chlorophenyl)methyl]-4-methylaniline
CID 104722481
2-bromo-5-chloro-4-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 104723469
N-(2-bromo-5-chloro-4-methylphenyl)prop-2-ynamide
CID 104723899
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline
CID 104722568
tert-butyl 2-(2-bromo-5-chloro-4-methylanilino)acetate
CID 113445471
2-bromo-5-chloro-N-[(Z)-3-chloro-2-methylprop-2-enyl]-4-methylaniline
CID 106438063

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-4-methyl-N-pent-4-ynylaniline?
The IUPAC name of 2-bromo-5-chloro-4-methyl-N-pent-4-ynylaniline (CID 104723520) is 2-bromo-5-chloro-4-methyl-N-pent-4-ynylaniline.
What is the SMILES notation for 2-bromo-5-chloro-4-methyl-N-pent-4-ynylaniline?
The canonical SMILES for 2-bromo-5-chloro-4-methyl-N-pent-4-ynylaniline is C#CCCCNc1cc(Cl)c(C)cc1Br.
What is the InChIKey of 2-bromo-5-chloro-4-methyl-N-pent-4-ynylaniline?
The InChIKey is ZPUBXYNAXNLXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN/c1-3-4-5-6-15-12-8-11(14)9(2)7-10(12)13/h1,7-8,15H,4-6H2,2H3.
What are the key properties of 2-bromo-5-chloro-4-methyl-N-pent-4-ynylaniline?
2-bromo-5-chloro-4-methyl-N-pent-4-ynylaniline has a molecular weight of 286.60 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-4-methyl-N-pent-4-ynylaniline is sourced from PubChem (CID 104723520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).